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We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…

Chemical Physics · Physics 2021-08-03 Prachi Gupta , Harish S. Bhat , Karnamohit Ranka , Christine M. Isborn

We are interested in optimally controlling a discrete time dynamical system that can be influenced by exogenous uncertainties. This is generally called a Stochas-tic Optimal Control (SOC) problem and the Dynamic Programming (DP) principle…

Optimization and Control · Mathematics 2017-05-25 François Pacaud , Pierre Carpentier , Jean-Philippe Chancelier , Vincent Leclère

While many time-dependent network design problems can be formulated as time-indexed formulations with strong relaxations, the size of these formulations depends on the discretization of the time horizon and can become prohibitively large.…

Discrete Mathematics · Computer Science 2023-05-31 Madison Van Dyk , Jochen Koenemann

In this paper, we propose a stochastic scheduling strategy for estimating the states of N discrete-time linear time invariant (DTLTI) dynamic systems, where only one system can be observed by the sensor at each time instant due to practical…

Optimization and Control · Mathematics 2015-06-23 Chong Li , Nicola Elia

We study several numerical discretization techniques for the one-space plus one-time dimensional Dirac equation, including finite difference and space-time finite element methods. Two finite difference schemes and several space-time finite…

Numerical Analysis · Mathematics 2014-12-04 Robert Vaselaar , Hyun Lim , Jung-Han Kimn

Stochastic dual dynamic programming (SDDP) is a state-of-the-art method for solving multi-stage stochastic optimization, widely used for modeling real-world process optimization tasks. Unfortunately, SDDP has a worst-case complexity that…

Machine Learning · Computer Science 2021-12-03 Hanjun Dai , Yuan Xue , Zia Syed , Dale Schuurmans , Bo Dai

Energy stable flux reconstruction (ESFR) is a high-order numerical method used for solving partial differential equations in computational fluid dynamics. This method is designed to preserve the energy stability of the underlying partial…

Fluid Dynamics · Physics 2023-09-08 Erwan Lambert , Siva Nadarajah

We are interested in the simulation of open quantum systems governed by the Lindblad master equation in an infinite-dimensional Hilbert space. To simulate the solution of this equation, the standard approach involves two sequential…

Numerical Analysis · Mathematics 2026-03-18 Paul-Louis Etienney , Rémi Robin , Pierre Rouchon

We compare the performance of several discretizations of the simple pendulum equation in a series of numerical experiments. The stress is put on the long-time behaviour. We choose for the comparison numerical schemes which preserve the…

Computational Physics · Physics 2009-11-13 J. L. Cieslinski , B. Ratkiewicz

In this paper, we study a novel second-order energy stable Backward Differentiation Formula (BDF) finite difference scheme for the epitaxial thin film equation with slope selection (SS). One major challenge for the higher oder in time…

Numerical Analysis · Mathematics 2017-06-29 Wenqiang Feng , Cheng Wang , Steven M. Wise , Zhengru Zhang

This paper proposes the use of spectral element methods \citep{canuto_spectral_1988} for fast and accurate training of Neural Ordinary Differential Equations (ODE-Nets; \citealp{Chen2018NeuralOD}) for system identification. This is achieved…

Neural and Evolutionary Computing · Computer Science 2020-01-20 Alessio Quaglino , Marco Gallieri , Jonathan Masci , Jan Koutník

Temporal variations in biological systems and more generally in natural sciences are typically modelled as a set of Ordinary, Partial, or Stochastic Differential or Difference Equations. Algorithms for learning the structure and the…

Molecular Networks · Quantitative Biology 2019-01-23 Yannis Pantazis , Ioannis Tsamardinos

This paper presents two approaches to mathematical modelling of a synthetic seismic pulse, and a comparison between them. First, a new analytical model is developed in two-dimensional Cartesian coordinates. Combined with an initial…

Geophysics · Physics 2020-12-01 S. J. Walters , L. K. Forbes , A. M. Reading

Differential privacy has recently emerged as the de facto standard for private data release. This makes it possible to provide strong theoretical guarantees on the privacy and utility of released data. While it is well-known how to release…

Databases · Computer Science 2012-03-14 Graham Cormode , Magda Procopiuc , Entong Shen , Divesh Srivastava , Ting Yu

In wave propagation theories, many problems of multi-sensor systems utilize time delay in their solution in signal processing. This technique finds great utility in seismic exploration and static correction (low-velocity weathering), which…

Computational Physics · Physics 2018-01-25 Ashraf H. Yahia , El-Sayed El-Dahshan , Albert K. Guirguis

Dynamic fault trees (DFTs) have emerged as an important tool for capturing the dynamic behavior of system failure. These DFTs are then analyzed qualitatively and quantitatively using stochastic or algebraic methods to judge the failure…

Logic in Computer Science · Computer Science 2017-12-11 Yassmeen Elderhalli , Osman Hasan , Waqar Ahmad , Sofiene Tahar

Data segmentation a.k.a. multiple change point analysis has received considerable attention due to its importance in time series analysis and signal processing, with applications in a variety of fields including natural and social sciences,…

Methodology · Statistics 2021-07-09 Haeran Cho , Claudia Kirch

Numerical simulations are essential tools to evaluate the solution of the wave equation in complex settings, such as three-dimensional (3D) domains with heterogeneous properties. However, their application is limited by high computational…

Machine Learning · Computer Science 2025-04-09 Fanny Lehmann , Filippo Gatti , Didier Clouteau

We develop and analyze numerical discretization to the constrained high-index saddle dynamics, the dynamics searching for the high-index saddle points confined on the high-dimensional unit sphere. Compared with the saddle dynamics without…

Numerical Analysis · Mathematics 2022-06-22 Lei Zhang , Pingwen Zhang , Xiangcheng Zheng

First-order energy dissipative schemes in time are available in literature for the Poisson-Nernst-Planck (PNP) equations, but second-order ones are still in lack. This work proposes novel second-order discretization in time and finite…

Numerical Analysis · Mathematics 2023-09-08 Jie Ding , Shenggao Zhou
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